4GYQ
Crystal Structure of New Delhi Metallo-beta-Lactamase-1 D223A mutant from Klebsiella pneumoniae
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-30 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97929 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 69.140, 74.225, 76.599 |
| Unit cell angles | 90.00, 90.11, 90.00 |
Refinement procedure
| Resolution | 34.036 - 1.351 |
| R-factor | 0.145 |
| Rwork | 0.143 |
| R-free | 0.18050 |
| Structure solution method | MIR |
| Starting model (for MR) | 3Q6X |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.147 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX ((phenix.refine: 1.7.3_920)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.360 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Number of reflections | 162811 | |
| <I/σ(I)> | 9.3 | 2 |
| Completeness [%] | 96.5 | 69.1 |
| Redundancy | 7.2 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289 | 0.2 M magnesium chloride, 0.1 M Bis-Tris pH 6.5, 25 %(w/v) PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
